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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-189.572188
Energy at 298.15K	-189.574909
HF Energy	-188.840294
Nuclear repulsion energy	70.350032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3783	3783
2	A'	3100	3100
3	A'	1824	1824
4	A'	1416	1416
5	A'	1317	1317
6	A'	1144	1144
7	A'	630	630
8	A"	1058	1058
9	A"	677	677

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.029	-0.439
O3	1.158	0.108
H4	-0.373	1.449
H5	-0.652	-1.329

	C1	O2	O3	H4	H5
C1		1.3410	1.1989	1.0943	1.8674
O2	1.3410		2.2544	1.9992	0.9668
O3	1.1989	2.2544		2.0347	2.3114
H4	1.0943	1.9992	2.0347		2.7926
H5	1.8674	0.9668	2.3114	2.7926

All results from a given calculation for HCOOH (Formic acid)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-189.565432
Energy at 298.15K
HF Energy	-188.832676
Nuclear repulsion energy	70.123915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3850	3850
2	A'	3015	3015
3	A'	1865	1865
4	A'	1430	1430
5	A'	1293	1293
6	A'	1126	1126
7	A'	661	661
8	A"	1038	1038
9	A"	530	530

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.896	-0.622
O3	1.177	0.193
H4	-0.460	1.385
H5	-1.786	-0.257

	C1	O2	O3	H4	H5
C1		1.3478	1.1925	1.1007	1.8979
O2	1.3478		2.2277	2.0537	0.9617
O3	1.1925	2.2277		2.0245	2.9971
H4	1.1007	2.0537	2.0245		2.1109
H5	1.8979	0.9617	2.9971	2.1109

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.910		O2	C1	O3	125.053
O2	C1	H4	109.947		O3	C1	H4	125.000

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.395		O2	C1	O3	122.439
O2	C1	H4	113.636		O3	C1	H4	123.925